3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole

C29H25NO2 — CID 3824745

IUPAC3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole
SMILESCc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C29H25NO2/c1-21-27-18-26(32-20-23-10-6-3-7-11-23)16-17-28(27)30-29(21)24-12-14-25(15-13-24)31-19-22-8-4-2-5-9-22/h2-18,30H,19-20H2,1H3
InChIKeyKRIJKJMYOVWRSJ-UHFFFAOYSA-N
MW419.52 g/mol
LogP7.30
Rot. Bonds7

About 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole

3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole (PubChem CID 3824745) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole.

Molecular Properties

Compound Name3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole
PubChem CID3824745
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole
SMILESCc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C29H25NO2/c1-21-27-18-26(32-20-23-10-6-3-7-11-23)16-17-28(27)30-29(21)24-12-14-25(15-13-24)31-19-22-8-4-2-5-9-22/h2-18,30H,19-20H2,1H3
InChIKeyKRIJKJMYOVWRSJ-UHFFFAOYSA-N
XLogP7.30
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole?
The IUPAC name of 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole (CID 3824745) is 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole.
What is the SMILES notation for 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole?
The canonical SMILES for 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole is Cc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole?
The InChIKey is KRIJKJMYOVWRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2/c1-21-27-18-26(32-20-23-10-6-3-7-11-23)16-17-28(27)30-29(21)24-12-14-25(15-13-24)31-19-22-8-4-2-5-9-22/h2-18,30H,19-20H2,1H3.
What are the key properties of 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole?
3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole has a molecular weight of 419.52 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenylmethoxy-2-(4-phenylmethoxyphenyl)-1H-indole is sourced from PubChem (CID 3824745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).